RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135384
RefMet name	(S)-2,3-Epoxysqualene
Systematic name	(3S)-2,2-dimethyl-3-[(3Z,7E,11Z,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
Synonyms	PubChem Synonyms
Exact mass	426.386165 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C30H50O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28718 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17- 19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
InChIKey	QYIMSPSDBYKPPY-RSKUXYSASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(C)(C)O1)/C)/C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of (S)-2,3-Epoxysqualene in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting (S)-2,3-Epoxysqualene
External Links
Pubchem CID	5459811
LIPID MAPS	LMPR0106010010
ChEBI ID	15441
KEGG ID	C01054
HMDB ID	HMDB0001188
MetaCyc ID	EPOXYSQUALENE
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving (S)-2,3-Epoxysqualene

Rxn ID	KEGG Reaction	Enzyme
R02874	Squalene + Oxygen + [Reduced NADPH---hemoprotein reductase] <=> (S)-2,3-Epoxysqualene + [Oxidized NADPH---hemoprotein reductase] + H2O	squalene,NADPH-hemoprotein:oxygen oxidoreductase (2,3-epoxidizing)
R03199	(S)-2,3-Epoxysqualene <=> Lanosterol	(S)-2,3-Epoxysqualene mutase (cyclizing, lanosterol-forming)
R12355	Squalene + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> (S)-2,3-Epoxysqualene + 2 Ferricytochrome b5 + H2O	Squalene + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> (S)-2,3-Epoxysqualene + 2 Ferricytochrome b5 + H2O

Table of KEGG human pathways containing (S)-2,3-Epoxysqualene

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	2
hsa01100	Metabolic pathways	1